CID 9634687

4-((4-methylbenzyl)oxy)benzaldehyde n-(4-fluorophenyl)thiosemicarbazone

Structural Information

Molecular Formula
C22H20FN3OS
SMILES
CC1=CC=C(C=C1)COC2=CC=C(C=C2)/C=N/NC(=S)NC3=CC=C(C=C3)F
InChI
InChI=1S/C22H20FN3OS/c1-16-2-4-18(5-3-16)15-27-21-12-6-17(7-13-21)14-24-26-22(28)25-20-10-8-19(23)9-11-20/h2-14H,15H2,1H3,(H2,25,26,28)/b24-14+
InChIKey
QWULSRLNXWONLE-ZVHZXABRSA-N
Compound name
1-(4-fluorophenyl)-3-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.1311 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.13838 192.3
[M+Na]+ 416.12032 198.0
[M-H]- 392.12382 201.4
[M+NH4]+ 411.16492 203.4
[M+K]+ 432.09426 190.7
[M+H-H2O]+ 376.12836 180.9
[M+HCOO]- 438.12930 213.0
[M+CH3COO]- 452.14495 228.2
[M+Na-2H]- 414.10577 194.4
[M]+ 393.13055 192.7
[M]- 393.13165 192.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.